cgexplore.molecular.PrecursorGenerator¶

class cgexplore.molecular.PrecursorGenerator(composition, present_beads, binder_beads, placer_beads, bead_distance=4.7)[source]¶

Bases: object

Generate custom Precursor based on a composition tuple.

Define the link from composition to structure:

Methods

`get_building_block`
`get_smiles`

Attributes

`bead_distance`
`composition`
`present_beads`
`binder_beads`
`placer_beads`

Parameters:

composition (Sequence[int])
present_beads (Sequence[CgBead])
binder_beads (Sequence[CgBead])
placer_beads (Sequence[CgBead])
bead_distance (float)

get_building_block()[source]¶

Return type:: BuildingBlock

get_smiles()[source]¶

Return type:: str

bead_distance: float = 4.7¶

binder_beads: Sequence[CgBead]¶

composition: Sequence[int]¶

placer_beads: Sequence[CgBead]¶

present_beads: Sequence[CgBead]¶